return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H10O (cyclohexanone) 1A' CS

1910171554
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 INChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4169 -1.0794 0.0000   -1.1544 0.0000 -0.0782
C2 -0.1584 -0.5049 1.2806   -0.3907 1.2806 -0.3569
C3 -0.1584 -0.5049 -1.2806   -0.3907 -1.2806 -0.3569
C4 -0.1584 1.0305 1.2621   1.0009 1.2621 0.2918
C5 -0.1584 1.0305 -1.2621   1.0009 -1.2621 0.2918
C6 -0.8256 1.5803 0.0000   1.7811 0.0000 -0.0807
O7 1.2572 -1.9185 0.0000   -2.2700 0.0000 0.3289
H8 0.4028 -0.9002 2.1171   -0.9861 2.1171 -0.0152
H9 -1.1828 -0.8636 1.3718   -0.2830 1.3718 -1.4369
H10 0.4028 -0.9002 -2.1171   -0.9861 -2.1171 -0.0152
H11 -1.1828 -0.8636 -1.3718   -0.2830 -1.3718 -1.4369
H12 0.8676 1.3883 1.3122   0.8917 1.3122 1.3729
H13 -0.6573 1.4041 2.1503   1.5504 2.1503 -0.0025
H14 0.8676 1.3883 -1.3122   0.8917 -1.3122 1.3729
H15 -0.6573 1.4041 -2.1503   1.5504 -2.1503 -0.0025
H16 -0.7826 2.6650 0.0000   2.7461 0.0000 0.4167
H17 -1.8811 1.3130 0.0000   1.9848 0.0000 -1.1502
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5169 1.5169 2.5249 2.5249 2.9356 1.1875 2.1247 2.1183 2.1247 2.1183 2.8309 3.4562 2.8309 3.4562 3.9318 3.3173
C2 1.5169 2.5612 1.5355 2.9703 2.5363 2.3753 1.0821 1.0892 3.4663 2.8658 2.1536 2.1563 3.3703 3.9578 3.4753 2.8129
C3 1.5169 2.5612 2.9703 1.5355 2.5363 2.3753 3.4663 2.8658 1.0821 1.0892 3.3703 3.9578 2.1536 2.1563 3.4753 2.8129
C4 2.5249 1.5355 2.9703 2.5242 1.5298 3.5062 2.1848 2.1562 3.9321 3.4021 1.0878 1.0851 2.7942 3.4688 2.1574 2.1542
C5 2.5249 2.9703 1.5355 2.5242 1.5298 3.5062 3.9321 3.4021 2.1848 2.1562 2.7942 3.4688 1.0878 1.0851 2.1574 2.1542
C6 2.9356 2.5363 2.5363 1.5298 1.5298 4.0718 3.4848 2.8252 3.4848 2.8252 2.1508 2.1640 2.1508 2.1640 1.0856 1.0888
O7 1.1875 2.3753 2.3753 3.5062 3.5062 4.0718 2.4998 2.9913 2.4998 2.9913 3.5788 4.3964 3.5788 4.3964 5.0169 4.5046
H8 2.1247 1.0821 3.4663 2.1848 3.9321 3.4848 2.4998 1.7525 4.2342 3.8325 2.4700 2.5367 4.1489 4.9643 4.3125 3.8206
H9 2.1183 1.0892 2.8658 2.1562 3.4021 2.8252 2.9913 1.7525 3.8325 2.7435 3.0461 2.4546 4.0594 4.2218 3.8070 2.6659
H10 2.1247 3.4663 1.0821 3.9321 2.1848 3.4848 2.4998 4.2342 3.8325 1.7525 4.1489 4.9643 2.4700 2.5367 4.3125 3.8206
H11 2.1183 2.8658 1.0892 3.4021 2.1562 2.8252 2.9913 3.8325 2.7435 1.7525 4.0594 4.2218 3.0461 2.4546 3.8070 2.6659
H12 2.8309 2.1536 3.3703 1.0878 2.7942 2.1508 3.5788 2.4700 3.0461 4.1489 4.0594 1.7401 2.6244 3.7834 2.4648 3.0468
H13 3.4562 2.1563 3.9578 1.0851 3.4688 2.1640 4.3964 2.5367 2.4546 4.9643 4.2218 1.7401 3.7834 4.3005 2.4958 2.4758
H14 2.8309 3.3703 2.1536 2.7942 1.0878 2.1508 3.5788 4.1489 4.0594 2.4700 3.0461 2.6244 3.7834 1.7401 2.4648 3.0468
H15 3.4562 3.9578 2.1563 3.4688 1.0851 2.1640 4.3964 4.9643 4.2218 2.5367 2.4546 3.7834 4.3005 1.7401 2.4958 2.4758
H16 3.9318 3.4753 3.4753 2.1574 2.1574 1.0856 5.0169 4.3125 3.8070 4.3125 3.8070 2.4648 2.4958 2.4648 2.4958 1.7421
H17 3.3173 2.8129 2.8129 2.1542 2.1542 1.0888 4.5046 3.8206 2.6659 3.8206 2.6659 3.0468 2.4758 3.0468 2.4758 1.7421
Maximum atom distance is 5.0169Å between atoms O7 and H16.
picture of cyclohexanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 111.626 C1 C3 C5 111.626
C2 C1 C3 115.179 C2 C1 O7 122.410
C2 C4 C6 111.670 C3 C1 O7 122.410
C3 C5 C6 111.670 C4 C6 C5 111.177
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.517 C1 C2 H9 107.617
C1 C3 H10 108.517 C1 C3 H11 107.617
C2 C4 H12 109.168 C2 C4 H13 109.542
C3 C5 H14 109.168 C3 C5 H15 109.542
C4 C2 H8 111.997 C4 C2 H9 109.288
C4 C6 H16 109.986 C4 C6 H17 109.548
C5 C3 H10 111.997 C5 C3 H11 109.288
C5 C6 H16 109.986 C5 C6 H17 109.548
C6 C4 H12 109.339 C6 C4 H13 110.548
C6 C5 H14 109.339 C6 C5 H15 110.548
H8 C2 H9 107.623 H10 C3 H11 107.623
H12 C4 H13 106.425 H14 C5 H15 106.425
H16 C6 H17 106.482

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.